3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 518094
• Molecular Formular: C20H17F3N4O4
• Molecular Mass: 434.3685896
• Monoisotopic Mass: 434.1201897
• SMILES: C(C(F)(F)F)(NC(=O)CCc1nnc(o1)Cc1cc2c(OCO2)cc1)c1ncccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17F3N4O4/c21-20(22,23)19(13-3-1-2-8-24-13)25-16(28)6-7-17-26-27-18(31-17)10-12-4-5-14-15(9-12)30-11-29-14/h1-5,8-9,19H,6-7,10-11H2,(H,25,28)
• InChIKey: VVNKYEKYYXQUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.5533
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6467929
• LogD (pH = 7.4): 1.6291685
• Log P: 1.6553096
• Molar Refractivity: 101.0949 cm^3
• Polarizability: 37.840538 Å^3
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.09
• LOG S: -4.89
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 7